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Rosmarinic acid
  Mrv2104 06072104242D

26 27  0  0  1  0            999 V2000
    3.3525   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 30 of approximately 33 results

PHUB000634 Score: 1.0	Rosmarinic acid precursor	C₁₈H₁₆O₈ Mono mass: 360.084517475
PHUB002448 Score: 0.964	3',4-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002739 Score: 0.964	4-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002740 Score: 0.964	3'-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002736 Score: 0.957	3,3'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002738 Score: 0.957	3-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002735 Score: 0.95	3,4'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002737 Score: 0.95	4,4'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002741 Score: 0.95	4'-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002753 Score: 0.788	3'-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002761 Score: 0.788	4-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002762 Score: 0.788	4-Methoxyrosamrinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002758 Score: 0.784	3-Methoxyrosmarinic acid-3'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002756 Score: 0.779	4'-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002744 Score: 0.775	3,3'-Dimethoxyrosmarinic acid-4-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002748 Score: 0.775	3,4'-Dimethoxyrosmarinic acid-4-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002757 Score: 0.775	3-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002745 Score: 0.77	4,3'-Dimethoxurosmarinic acid-3'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002747 Score: 0.77	3,4'-Dimethoxyrosmarinic acid-3'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002754 Score: 0.77	4'-Methoxyrosmarinic acid-3'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002751 Score: 0.766	3'-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002759 Score: 0.766	3-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002749 Score: 0.761	4,3'-Dimethoxyrosmarinic acid-4'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002752 Score: 0.761	3'-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002743 Score: 0.757	3,3'-Dimethoxyrosmarinic acid-4'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002750 Score: 0.757	4,3'-Dimethoxyrosmarinic acid-3-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002755 Score: 0.757	4'-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002760 Score: 0.757	4-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB000579 Score: 0.752	Caffeoyl tartaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966
PHUB000580 Score: 0.752	Caftaric acid precursor	C₁₃H₁₂O₉ Mono mass: 312.048131966
PHUB002746 Score: 0.749	4,4'-Dimethoxyrosmarinic acid-3-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB000584 Score: 0.741	Chicoric acid precursor	C₂₂H₁₈O₁₂ Mono mass: 474.07982602